Bathymodiolamide B
AlkaPlorer ID: AK051271
Synonym: None
IUPAC Name: [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate
Structure
SMILES: CCC/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC
InChI: InChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1
InChIKey: YTZVSMIKWGYJCS-KTQSWVMESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bathymodiolus thermophilus | Bathymodiolus | Mytilidae | Mytilida | Bivalvia | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 708.0779999999999
TPSA？: 125.65
MolLogP？: 10.824499999999995
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 500.0 | nM | 10.1021/np100601w |
| Homo sapiens | MCF7 | IC50 | 200.0 | nM | 10.1021/np100601w |